Information card for entry 1560810

Structure parameters

• Formula: C27 H26 Cl N5 O7
• Calculated formula: C27 H26 Cl N5 O7
• SMILES: Clc1cnc(NC(=O)c2cc(OC)ccc2NC(=O)c2ccc(cc2)C(N)=[N+](C)C)cc1.O=C(O)/C=C\C(=O)[O-]
• Title of publication: Investigation of Poor Solubility of a Salt-Cocrystal Hydrate: A Case Study of the Common-Ion Effect in Betrixaban, an Anticoagulant Drug.
• Authors of publication: Devarapalli, Ramesh; Indukuri, Anjaneyaraju; Bollineni, Manjunath; Mondal, Amit; Reddy, C. Malla; Chennuru, Ramanaiah
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2021
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 1138 - 1149
• a: 10.2717 ± 0.0003 Å
• b: 14.008 ± 0.0004 Å
• c: 19.5347 ± 0.0005 Å
• α: 73.184 ± 0.002°
• β: 75.634 ± 0.002°
• γ: 89.646 ± 0.002°
• Cell volume: 2599.91 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No